# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1633c21-189c-4d96-bd28-a9ce81743a3e/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for SiO2 / Im-3m (229) / materials id 600005](https://mdr.nims.go.jp/datasets/51de66fe-7e3c-4a36-ad13-5cbc3d00bbb5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.963019990000000, 4.963019990000000, 4.963019990000000 ] # a - [ 4.963019990000000, -4.963019990000000, 4.963019990000000 ] # b - [ 4.963019990000000, 4.963019990000000, -4.963019990000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.313641000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.686359000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.313641000000000, 0.313641000000000, 0.313641000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.686359000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.686359000000000, 0.686359000000000, 0.686359000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.313641000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313641000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.686359000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.378784200000000, 0.189392100000000, 0.189392100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.189392100000000, 0.000000000000000, 0.810607900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.189392100000000, 0.378784200000000, 0.189392100000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.189392100000000, 0.189392100000000, 0.378784200000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.189392100000000, 0.810607900000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.810607900000000, 0.189392100000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.189392100000000, 0.810607900000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.810607900000000, 0.621215800000000, 0.810607900000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.810607900000000, 0.189392100000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.810607900000000, 0.000000000000000, 0.189392100000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.810607900000000, 0.810607900000000, 0.621215800000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.621215800000000, 0.810607900000000, 0.810607900000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.100745111042762, 0.100745111042762 ] # a* - [ 0.100745111042762, 0.000000000000000, 0.100745111042762 ] # b* - [ 0.100745111042762, 0.100745111042762, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.926039980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.926039980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.926039980000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.843179500000000, 0.156820500000000, 0.156820500000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.843179500000000, 0.843179500000000, 0.156820500000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.156820500000000, 0.156820500000000, 0.156820500000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.843179500000000, 0.156820500000000, 0.843179500000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.343179500000000, 0.343179500000000, 0.343179500000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.656820500000000, 0.343179500000000, 0.656820500000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.656820500000000, 0.656820500000000, 0.343179500000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.656820500000000, 0.343179500000000, 0.343179500000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.343179500000000, 0.656820500000000, 0.656820500000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.343179500000000, 0.343179500000000, 0.656820500000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.656820500000000, 0.656820500000000, 0.656820500000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.343179500000000, 0.656820500000000, 0.343179500000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.843179500000000, 0.843179500000000, 0.843179500000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.156820500000000, 0.843179500000000, 0.156820500000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.156820500000000, 0.156820500000000, 0.843179500000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.156820500000000, 0.843179500000000, 0.843179500000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 45 coordinates: [ 0.189392100000000, 0.810607900000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.189392100000000, 0.000000000000000, 0.810607900000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.810607900000000, 0.810607900000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.810607900000000, 0.810607900000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 9.926039980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.926039980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.926039980000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.843179500000000, 0.156820500000000, 0.156820500000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.843179500000000, 0.843179500000000, 0.156820500000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.156820500000000, 0.156820500000000, 0.156820500000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.843179500000000, 0.156820500000000, 0.843179500000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.343179500000000, 0.343179500000000, 0.343179500000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.656820500000000, 0.343179500000000, 0.656820500000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.656820500000000, 0.656820500000000, 0.343179500000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.656820500000000, 0.343179500000000, 0.343179500000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.343179500000000, 0.656820500000000, 0.656820500000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.343179500000000, 0.343179500000000, 0.656820500000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.656820500000000, 0.656820500000000, 0.656820500000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.343179500000000, 0.656820500000000, 0.343179500000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.843179500000000, 0.843179500000000, 0.843179500000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.156820500000000, 0.843179500000000, 0.156820500000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.156820500000000, 0.156820500000000, 0.843179500000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.156820500000000, 0.843179500000000, 0.843179500000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.189392100000000, 0.189392100000000 ] mass: 15.999400 reduced_to: 21 - 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